1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethan-1-one

• ChemBase编号: 476038
• 分子式: C27H36FN3O2
• 平均质量: 453.5920432
• 单一同位素质量: 453.27915563
• SMILES: N1(C(=O)COc2c(cc(c3ccc(cc3)F)cc2)CN2CCN(CC2)C)C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1C(=O)COc1ccc(cc1CN1CCN(CC1)C)c1ccc(cc1)F
• InChI: InChI=1S/C27H36FN3O2/c1-3-25-6-4-5-13-31(25)27(32)20-33-26-12-9-22(21-7-10-24(28)11-8-21)18-23(26)19-30-16-14-29(2)15-17-30/h7-12,18,25H,3-6,13-17,19-20H2,1-2H3
• InChIKey: UPXCCRSJGUVCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethan-1-one
• IUPAC传统名: 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone
• 别名: 1-({4-[2-(2-ethyl-1-piperidinyl)-2-oxoethoxy]-4'-fluoro-3-biphenylyl}methyl)-4-methylpiperazine

理论计算性质

JChem

• Acid pKa: 16.555122
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7052428
• LogD (pH = 7.4): 3.4791253
• Log P: 4.3018746
• 摩尔折射率: 131.2516 cm^3
• 极化性: 52.02767 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.46
• LOG S: -3.6
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6